Sökning: "theoretical"

Visar resultat 21 - 25 av 8766 avhandlingar innehållade ordet theoretical.

  1. 21. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

    Författare :Corneliu I. Oprea; Hans Ågren; Patrik Norman; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nuclear spin-spin coupling tensor; nuclear shielding tensor; heavy atom effect; hyperfine coupling tensor; restricted-unrestricted approach; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER

  3. 22. Conformations of amino acids characterized by theoretical spectroscopy

    Författare :Hongbao Li; Yi Luo; Tanja van Mourik; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; amino acids; spectroscopy; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : Amino acids are the basic building blocks of proteins. The determinationof their structures plays an important role in correctly describing the functionsof the proteins. LÄS MER

  4. 23. Theoretical Characterization of Functional Molecular Materials

    Författare :Xiuneng Song; Yi Luo; Mauro Stener; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; first-principles; soft X-ray spectroscopy; endohedral fullerene; fullerene derivatives; self-assembled monolayers; SRA - Molecular Bioscience; SRA - Molekylär biovetenskap;

    Sammanfattning : Nowadays, material, energy and information technologies are three pillar industries. The materials that have close relation with our life have also been the foundation for the development of energy and information technologies. LÄS MER

  5. 24. The Beauty of the Bitter Devils : A Theoretical Study on Phosphate Molecules

    Författare :Maria Rudbeck; Andreas Barth; Margareta Blomberg; Leif Eriksson; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Biophysics; biofysik; Phosphate;

    Sammanfattning : Phosphate transfer reactions are catalyzed by a large number of enzymes comprising kinases, mutases and phosphatases. These enzymes play a fundamental role in controlling numerous life processes and it is therefore important to understand the origin of their potent catalytic power. An example is the Ca2+-ATPase. LÄS MER

  7. 25. Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions

    Författare :Per-Erik Larsson; Sten Lunell; Nessima Salhi-Benachenhou; Olle Matsson; Osvaldo Goscinski; Ian H. Williams; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; Kvantkemi;

    Sammanfattning : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. LÄS MER